Force field analysis for point group Dh


Number of atoms: 6


Your 3N representation

E 2C v i 2S C'2
18 6+ 12cos() 6 0 0 0

can be reduced to

A1g=+g A2g=-g E1g=g E2g=g E3g=g E4g=g A1u=+u A2u=-u E1u=u E2u=u E3u=u E4u=u
3 0 3 0 0 0 3 0 3 0 0 0

Substraction of translational and rotational contributions results in

A1g=+g A2g=-g E1g=g E2g=g E3g=g E4g=g A1u=+u A2u=-u E1u=u E2u=u E3u=u E4u=u
3 0 2 0 0 0 2 0 2 0 0 0



Infrared and Raman activities (harmonic approximation)
Method A1g=+g A2g=-g E1g=g E2g=g E3g=g E4g=g A1u=+u A2u=-u E1u=u E2u=u E3u=u E4u=u
Infrared - - - - - - + - + - - -
Raman + - + + - - - - - - - -

Number of force field parameters
Force field No. 1 No. 2 No. 3
linear 13 13 3
quadratic 169 91 15
cubic 2197 455 45
quartic 28561 1820 147
No. 1 : Total number of force constants .
No. 2 : Total number of force constants k.
No. 3 : Total number of nonvanishing force constants k.

Symmetry properties of force field parameters
Force field A1g=+g A2g=-g E1g=g E2g=g E3g=g E4g=g A1u=+u A2u=-u E1u=u E2u=u E3u=u E4u=u
linear 3 0 2 0 0 0 2 0 2 0 0 0
quadratic 15 2 10 6 0 0 10 4 10 4 0 0
cubic 45 14 50 26 11 0 40 16 50 24 11 0
quartic 147 63 170 118 50 19 128 72 170 112 50 16

Number of independant internal coordinates 3

Literature




Character tables for chemically important point groups Computational Laboratory for Analysis, Modeling and Visualization Constructor University Bremen

Last update November, 21th 2023 by A. Gelessus, Impressum, Datenschutzerklärung/DataPrivacyStatement